bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane

C81H80Cl3N15O10 — CID 158797512

IUPACbis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc(Cc2cc(C(=O)NCc3c(C)cc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C26H24ClN5O3.2C25H22ClN5O3.C4H8O.CH4/c1-14-6-23(28)32-15(2)22(14)13-31-25(33)17-4-5-29-20(11-17)8-16-7-18-10-19(27)12-30-24(18)21(9-16)26(34)35-3;2*1-13-5-22(27)31-14(2)21(13)12-30-24(32)16-3-4-28-19(10-16)7-15-6-17-9-18(26)11-29-23(17)20(8-15)25(33)34;1-2-4-5-3-1;/h4-7,9-12H,8,13H2,1-3H3,(H2,28,32)(H,31,33);2*3-6,8-11H,7,12H2,1-2H3,(H2,27,31)(H,30,32)(H,33,34);1-4H2;1H4
InChIKeyITAVWIYRCNKECH-UHFFFAOYSA-N
MW1529.98 g/mol
LogP13.81
Rot. Bonds18

About bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane

bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane (PubChem CID 158797512) has the molecular formula C81H80Cl3N15O10 and a molecular weight of 1529.98 g/mol. Its IUPAC name is bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane.

Molecular Properties

Compound Namebis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
PubChem CID158797512
Molecular FormulaC81H80Cl3N15O10
Molecular Weight1529.98 g/mol
Exact Mass1527.53
IUPAC Namebis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc(Cc2cc(C(=O)NCc3c(C)cc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C26H24ClN5O3.2C25H22ClN5O3.C4H8O.CH4/c1-14-6-23(28)32-15(2)22(14)13-31-25(33)17-4-5-29-20(11-17)8-16-7-18-10-19(27)12-30-24(18)21(9-16)26(34)35-3;2*1-13-5-22(27)31-14(2)21(13)12-30-24(32)16-3-4-28-19(10-16)7-15-6-17-9-18(26)11-29-23(17)20(8-15)25(33)34;1-2-4-5-3-1;/h4-7,9-12H,8,13H2,1-3H3,(H2,28,32)(H,31,33);2*3-6,8-11H,7,12H2,1-2H3,(H2,27,31)(H,30,32)(H,33,34);1-4H2;1H4
InChIKeyITAVWIYRCNKECH-UHFFFAOYSA-N
XLogP13.81
TPSA391.50 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.98
LogP ≤ 513.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane with MolForge

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Related Compounds

US10023557, Example 93
CID 118665155
US10023557, Example 95
CID 118665172
US10023557, Example 94
CID 118665190
US10023557, Example 92
CID 118665210
US10023557, Example 97
CID 118665282
US10023557, Example 96
CID 118665320
US10023557, Example 84
CID 118665404
US10023557, Example 212
CID 124181946
US10023557, Example 224
CID 124182897
US10023557, Example 219
CID 126501514
US10023557, Example 220
CID 126501515
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791

Frequently Asked Questions

What is the IUPAC name of bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
The IUPAC name of bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane (CID 158797512) is bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane.
What is the SMILES notation for bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
The canonical SMILES for bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane is C.C1CCOC1.COC(=O)c1cc(Cc2cc(C(=O)NCc3c(C)cc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
The InChIKey is ITAVWIYRCNKECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3.2C25H22ClN5O3.C4H8O.CH4/c1-14-6-23(28)32-15(2)22(14)13-31-25(33)17-4-5-29-20(11-17)8-16-7-18-10-19(27)12-30-24(18)21(9-16)26(34)35-3;2*1-13-5-22(27)31-14(2)21(13)12-30-24(32)16-3-4-28-19(10-16)7-15-6-17-9-18(26)11-29-23(17)20(8-15)25(33)34;1-2-4-5-3-1;/h4-7,9-12H,8,13H2,1-3H3,(H2,28,32)(H,31,33);2*3-6,8-11H,7,12H2,1-2H3,(H2,27,31)(H,30,32)(H,33,34);1-4H2;1H4.
What are the key properties of bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane has a molecular weight of 1529.98 g/mol, XLogP of 13.81, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane is sourced from PubChem (CID 158797512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).